Theoretical study of olefination of carbonyl compounds catalyzed by copper oxide-pillared clay

Abstract

The reaction mechanisms of olefinations of the 4-chlorobenzaldehyde (4CBD) to 1-(2,2-dichlorovinyl)-4-chlorobenzene (DCV4CB), 3-chlorobenzaldehyde (3CBD) to 1-(2,2-dichlorovinyl)-3-chlorobenzene (DCV3CB), 4-bromobenzaldehyde (4BBD) to 1-(2,2-dichlorovinyl)-4-bromobenzene (DCV4BB), 3-bromobenzaldehyde (3BBD) to 1-(2,2-dichlorovinyl)-3-bromobenzene (DCV3BB) and benzaldehyde (BD) to 1-(2,2-dichlorovinyl)-benzene (DCVB) catalyzed by Cu-pillared clay were investigated at 298 K using the B3LYP/LanL2DZ method. The mechanism of these reactions composed of (i) precursor formation, (ii) dehydrodenitrogenation (iii) chlorination and (iv) recovery process was found. The energetics, thermodynamic properties, rate and equilibrium constants of all the reaction steps were obtained.